GENERAL INFO

Title: isofetamid_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424089
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H25NO3S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1456.20967739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1238 5.9972 -6.4317 10.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2249 -164.4727 -152.2949 -2.0230 8.9079 -6.0295

JOB |

Energies

Energy Value Units
SCF Done: -1456.20967739 Eh
Zero-point correction 0.411428 Eh
Thermal correction to Energy 0.437334 Eh
Thermal correction to Enthalpy 0.438279 Eh
Thermal correction to Gibbs Free Energy 0.356131 Eh
Sum of electronic and zero-point Energies -1455.798249 Eh
Sum of electronic and thermal Energies -1455.772343 Eh
Sum of electronic and thermal Enthalpies -1455.771399 Eh
Sum of electronic and thermal Free Energies -1455.853546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1238 5.9972 -6.4317 10.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2249 -164.4727 -152.2949 -2.0230 8.9079 -6.0295

JOB |

Energies

Energy Value Units
SCF Done: -1456.20967739 Eh

Energy Value Units
HF -1456.2096774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1238 5.9972 -6.4317 10.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2249 -164.4727 -152.2949 -2.0230 8.9079 -6.0295

JOB |

Energies

Energy Value Units
SCF Done: -1456.20967739 Eh

Energy Value Units
HF -1456.2096774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1238 5.9972 -6.4317 10.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2249 -164.4727 -152.2949 -2.0230 8.9079 -6.0295

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1456.28836717 Eh

Energy Value Units
HF -1456.2883672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1601 5.8901 -6.3256 10.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0010 -163.9035 -152.0836 -2.4196 8.9411 -5.7239

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